Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8 molecule

Equilibrium geometry, electronic structures, and vibrational modes of CoB8 ¯ were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8 ¯ . The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum model (PCM). Esolv values reveal increasing of stability in more polar solvents. Quantum theory of atoms in molecules (QTAIM) was used for the analysis of Co-B and BB bonds. This analysis shows the strong covalent and closed-shell interactions for B–B and Co-B bonds, respectively.